(3-bromo-5-propoxyphenyl)boronic acid

• ChemBase ID: 142944
• Molecular Formular: C9H12BBrO3
• Molecular Mass: 258.90478
• Monoisotopic Mass: 258.00628664
• SMILES: B(c1cc(cc(c1)Br)OCCC)(O)O
• Canonical SMILES: CCCOc1cc(Br)cc(c1)B(O)O
• InChI: InChI=1S/C9H12BBrO3/c1-2-3-14-9-5-7(10(12)13)4-8(11)6-9/h4-6,12-13H,2-3H2,1H3
• InChIKey: OHFYAFQVSGUNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-propoxyphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-5-propoxyphenylboronic acid
• Synonyms: 3-Bromo-5-propoxyphenylboronic acid; 3-溴-5-丙氧基苯基硼酸

Database IDs

• CAS Number: 871126-27-1
• MDL Number: MFCD07784394
• PubChem SID: 24884294; 162237170
• PubChem CID: 16218055

CALCULATED PROPERTIES

• Acid pKa: 8.573174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9896352
• LogD (pH = 7.4): 2.961937
• Log P: 2.99
• Molar Refractivity: 53.9621 cm^3
• Polarizability: 22.564632 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-164 °C

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C9H12BBrO3

DETAILS

Sigma Aldrich - 657514

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle